[2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C36H58FN3O11 — CID 70961654

About [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 70961654) has the molecular formula C36H58FN3O11 and a molecular weight of 727.87 g/mol. Its IUPAC name is [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 70961654
• Molecular Formula: C36H58FN3O11
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.41
• IUPAC Name: [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: CO[C@@]1(C)CC(C)C(=O)C(C)[C@H]2N(CCCCN)C(=O)OC23C(C)C3OC(=O)C(C)(F)C(=O)C(C)[C@H]1OC1OC(C)CC(N(C)C)C1OC(C)=O
• InChI: InChI=1S/C36H58FN3O11/c1-18-17-34(7,46-11)29(49-31-26(48-23(6)41)24(39(9)10)16-19(2)47-31)21(4)28(43)35(8,37)32(44)50-30-22(5)36(30)27(20(3)25(18)42)40(33(45)51-36)15-13-12-14-38/h18-22,24,26-27,29-31H,12-17,38H2,1-11H3/t18?,19?,20?,21?,22?,24?,26?,27-,29-,30?,31?,34+,35?,36?/m1/s1
• InChIKey: RGNDPOCXAQJRSW-MIHOLGBASA-N
• XLogP: 2.81
• TPSA: 173.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The IUPAC name of [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 70961654) is [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The canonical SMILES for [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CO[C@@]1(C)CC(C)C(=O)C(C)[C@H]2N(CCCCN)C(=O)OC23C(C)C3OC(=O)C(C)(F)C(=O)C(C)[C@H]1OC1OC(C)CC(N(C)C)C1OC(C)=O.

What is the InChIKey of [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is RGNDPOCXAQJRSW-MIHOLGBASA-N. The full InChI is InChI=1S/C36H58FN3O11/c1-18-17-34(7,46-11)29(49-31-26(48-23(6)41)24(39(9)10)16-19(2)47-31)21(4)28(43)35(8,37)32(44)50-30-22(5)36(30)27(20(3)25(18)42)40(33(45)51-36)15-13-12-14-38/h18-22,24,26-27,29-31H,12-17,38H2,1-11H3/t18?,19?,20?,21?,22?,24?,26?,27-,29-,30?,31?,34+,35?,36?/m1/s1.

What are the key properties of [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

[2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 727.87 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,9R,10S,15R)-16-(4-aminobutyl)-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 70961654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).